6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 834705
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(=C(NC(=O)NC1c1ccccc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1)C(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-14(15(22-17(25)21-12)13-6-4-3-5-7-13)16(24)19-9-11-26-18-20-8-10-23(18)2/h3-8,10,15H,9,11H2,1-2H3,(H,19,24)(H2,21,22,25)
• InChIKey: KJMHXTNCBZHNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxo-6-phenyl-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.596531
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7030684
• LogD (pH = 7.4): 0.8778202
• Log P: 0.8807091
• 摩尔折射率: 103.011 cm^3
• 极化性: 38.89125 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6